5-hydroxy-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrazine-2-carboxamide

• ChemBase编号: 776448
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(c1ncc(nc1)O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cnc(cn1)O)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-23-10-5-8-17(14-23)15-24(11-9-16-6-3-2-4-7-16)20(26)18-12-22-19(25)13-21-18/h2-4,6-7,12-13,17H,5,8-11,14-15H2,1H3,(H,22,25)
• InChIKey: JSGJWQOYMBSTCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.741009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9911401
• LogD (pH = 7.4): 0.7032183
• Log P: 1.7915407
• 摩尔折射率: 102.0763 cm^3
• 极化性: 38.951344 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.1
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6